Issue 8, 2023

Geometrical and magnetic properties of small titanium and chromium clusters on monolayer hexagonal boron nitride

Abstract

Magnetic clusters on an insulating substrate are potential candidates for spin-based quantum devices. Here we investigate the geometric, electronic, and magnetic structures of small Ti and Cr clusters, from dimers to pentamers, adsorbed on a single-layer hexagonal boron nitride (h-BN) sheet within the framework of density functional theory. The stable adsorption configurations of the Ti clusters and Cr clusters composed of the same number of atoms are found to be totally different from each other. The difference in their bonding mechanisms has been revealed by the density of states and the charge density difference of the corresponding adsorption systems. While chemical bonds are formed between the Ti atoms and the supporting sheet, the Cr clusters are found in the physisorption state on the substrate. In addition, it is shown that the h-BN sheet is energetically favorable for building three-dimensional Ti clusters. These findings support the use of h-BN as a suitable decoupling substrate for manipulation of quantum spin states in small transition metal (TM) clusters and fabrication of devices based on them.

Graphical abstract: Geometrical and magnetic properties of small titanium and chromium clusters on monolayer hexagonal boron nitride

Supplementary files

Article information

Article type
Paper
Submitted
03 Dec 2022
Accepted
26 Jan 2023
First published
27 Jan 2023

Phys. Chem. Chem. Phys., 2023,25, 6079-6088

Geometrical and magnetic properties of small titanium and chromium clusters on monolayer hexagonal boron nitride

D. Hao, Y. Wang, X. Tang, X. Zhao, Y. An, W. Wang, J. Li, X. Shan and X. Lu, Phys. Chem. Chem. Phys., 2023, 25, 6079 DOI: 10.1039/D2CP05638K

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